3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide

C32H42N4O4S — CID 67319138

IUPAC3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide
SMILESNC(=O)CCN(CCc1cccc(O)c1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H42N4O4S/c33-28(39)8-10-35(9-6-21-2-1-3-26(37)17-21)12-13-36(32-18-22-14-23(19-32)16-24(15-22)20-32)11-7-25-4-5-27(38)29-30(25)41-31(40)34-29/h1-5,17,22-24,37-38H,6-16,18-20H2,(H2,33,39)(H,34,40)
InChIKeyPLAIAPLRVAXRGW-UHFFFAOYSA-N
MW578.78 g/mol
LogP4.23
Rot. Bonds13

About 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide

3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide (PubChem CID 67319138) has the molecular formula C32H42N4O4S and a molecular weight of 578.78 g/mol. Its IUPAC name is 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide
PubChem CID67319138
Molecular FormulaC32H42N4O4S
Molecular Weight578.78 g/mol
Exact Mass578.29
IUPAC Name3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide
SMILESNC(=O)CCN(CCc1cccc(O)c1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H42N4O4S/c33-28(39)8-10-35(9-6-21-2-1-3-26(37)17-21)12-13-36(32-18-22-14-23(19-32)16-24(15-22)20-32)11-7-25-4-5-27(38)29-30(25)41-31(40)34-29/h1-5,17,22-24,37-38H,6-16,18-20H2,(H2,33,39)(H,34,40)
InChIKeyPLAIAPLRVAXRGW-UHFFFAOYSA-N
XLogP4.23
TPSA122.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide?
The IUPAC name of 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide (CID 67319138) is 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide.
What is the SMILES notation for 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide?
The canonical SMILES for 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide is NC(=O)CCN(CCc1cccc(O)c1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide?
The InChIKey is PLAIAPLRVAXRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4S/c33-28(39)8-10-35(9-6-21-2-1-3-26(37)17-21)12-13-36(32-18-22-14-23(19-32)16-24(15-22)20-32)11-7-25-4-5-27(38)29-30(25)41-31(40)34-29/h1-5,17,22-24,37-38H,6-16,18-20H2,(H2,33,39)(H,34,40).
What are the key properties of 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide?
3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide has a molecular weight of 578.78 g/mol, XLogP of 4.23, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-adamantyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide is sourced from PubChem (CID 67319138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).